[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate

C31H39F3N2O3 — CID 90908665

IUPAC[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate
SMILESCN(C)CC1CCCCN1C(=O)Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H39F3N2O3/c1-35(2)21-25-10-6-7-17-36(25)28(37)39-26-13-14-27-23(18-26)11-12-24-20-30(38,31(32,33)34)16-15-29(24,27)19-22-8-4-3-5-9-22/h3-5,8-9,13-14,18,24-25,38H,6-7,10-12,15-17,19-21H2,1-2H3/t24-,25?,29+,30-/m1/s1
InChIKeyLZPKOSKBMHJXFZ-JENASTPHSA-N
MW544.66 g/mol
LogP6.12
Rot. Bonds5

About [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate

[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate (PubChem CID 90908665) has the molecular formula C31H39F3N2O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate
PubChem CID90908665
Molecular FormulaC31H39F3N2O3
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Name[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate
SMILESCN(C)CC1CCCCN1C(=O)Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H39F3N2O3/c1-35(2)21-25-10-6-7-17-36(25)28(37)39-26-13-14-27-23(18-26)11-12-24-20-30(38,31(32,33)34)16-15-29(24,27)19-22-8-4-3-5-9-22/h3-5,8-9,13-14,18,24-25,38H,6-7,10-12,15-17,19-21H2,1-2H3/t24-,25?,29+,30-/m1/s1
InChIKeyLZPKOSKBMHJXFZ-JENASTPHSA-N
XLogP6.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate (CID 90908665) is [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate is CN(C)CC1CCCCN1C(=O)Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is LZPKOSKBMHJXFZ-JENASTPHSA-N. The full InChI is InChI=1S/C31H39F3N2O3/c1-35(2)21-25-10-6-7-17-36(25)28(37)39-26-13-14-27-23(18-26)11-12-24-20-30(38,31(32,33)34)16-15-29(24,27)19-22-8-4-3-5-9-22/h3-5,8-9,13-14,18,24-25,38H,6-7,10-12,15-17,19-21H2,1-2H3/t24-,25?,29+,30-/m1/s1.
What are the key properties of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate?
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] 2-[(dimethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90908665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).